N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C28H31F3N8O2 — CID 117084026

IUPACN-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C28H31F3N8O2/c29-28(30,31)22-4-1-20(2-5-22)18-39-19-34-24-26(32-7-8-37-9-13-40-14-10-37)35-25(36-27(24)39)21-3-6-23(33-17-21)38-11-15-41-16-12-38/h1-6,17,19H,7-16,18H2,(H,32,35,36)
InChIKeyHANDQIMMXGPIGT-UHFFFAOYSA-N
MW568.60 g/mol
LogP3.54
Rot. Bonds8

About N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117084026) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117084026
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC NameN-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C28H31F3N8O2/c29-28(30,31)22-4-1-20(2-5-22)18-39-19-34-24-26(32-7-8-37-9-13-40-14-10-37)35-25(36-27(24)39)21-3-6-23(33-17-21)38-11-15-41-16-12-38/h1-6,17,19H,7-16,18H2,(H,32,35,36)
InChIKeyHANDQIMMXGPIGT-UHFFFAOYSA-N
XLogP3.54
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117084026) is N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is HANDQIMMXGPIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c29-28(30,31)22-4-1-20(2-5-22)18-39-19-34-24-26(32-7-8-37-9-13-40-14-10-37)35-25(36-27(24)39)21-3-6-23(33-17-21)38-11-15-41-16-12-38/h1-6,17,19H,7-16,18H2,(H,32,35,36).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 568.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117084026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).